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BDBM50546197

E3L060105
Internal ID: BDB060105
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB060105/BDB060105.sdf
Basic Properties
Compound ID
E3L060105
Internal ID
BDB060105
Molecular formula
C26H32ClN7O5
Molecular weight
558.039000
Exact mass
557.215345
XLogP
2.1635
TPSA
130.9200
HBA / HBD
9 / 2
Rotatable bonds
8
Heavy atoms / rings
39 / 4
Activity summary
IC50 unknown 3.00000000 nM
2 activity record(s) imported
InChIKey
XCGYXEVLQIIEJH-UHFFFAOYSA-N
SMILES
CNC(=O)COc1cc2cc(Nc3nc(N4CCC(C(=O)N(C)C)CC4)ncc3Cl)cc(OC)c2n(C)c1=O
Aliases
BDBM50546197 (preferred) 1-(5-chloro-4-((8-methoxy-1-methyl-3-(2-(methylamino)-2-oxoethoxy)-2-oxo-1,2-dihydroquinolin-6-yl)amino)pyrimidin-2-yl)-N,N-dimethylpiperidine-4-carboxamide (source_name) BDBM50546197 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P41182 BCL6;BCL5;LAZ3;ZBTB27;ZNF51
B-cell lymphoma 6 protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50546197 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50546197 Open - 10.1021/acs.jmedchem.0c00093; 10.1021/acs.jmedchem.1c00946 PMID: 32352776; 34846884
PubChem CID134691741 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)COc1cc2cc(Nc3nc(N4CCC(C(=O)N(C)C)CC4)ncc3Cl)cc(OC)c2n(C)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060105/BDB060105.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060105/BDB060105.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060105/BDB060105.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060105/BDB060105.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060105/BDB060105.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50546197 IC50 3 nM Very high DOI: 10.1021/acs.jmedchem.0c00093
PMID: 32352776 		1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50546197 IC50 <30 nM High DOI: 10.1021/acs.jmedchem.1c00946
PMID: 34846884 		1